REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2br7_1_C DATA FIRST_RESID 1 DATA SEQUENCE QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK VDSSTNEVDL DATA SEQUENCE VYYEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA YSSTRPVQVL DATA SEQUENCE SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGVTcAV KFGSWVYSGF DATA SEQUENCE EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHYSCCP EPYIDVNLVV DATA SEQUENCE KFRER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.977 176.000 -0.039 0.000 1.003 1 Q CA 0.000 55.787 55.803 -0.026 0.000 1.022 1 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 2 A N 1.766 124.567 122.820 -0.031 0.000 1.849 2 A HA -0.247 4.073 4.320 0.000 0.000 0.217 2 A C 1.799 179.358 177.584 -0.042 0.000 1.202 2 A CA 2.428 54.445 52.037 -0.034 0.000 0.629 2 A CB -1.044 17.942 19.000 -0.024 0.000 0.834 2 A HN 0.506 nan 8.150 nan 0.000 0.447 3 N N -0.225 118.457 118.700 -0.030 0.000 2.036 3 N HA -0.180 4.560 4.740 0.000 0.000 0.195 3 N C 1.600 177.061 175.510 -0.081 0.000 1.037 3 N CA 1.643 54.685 53.050 -0.013 0.000 0.855 3 N CB -0.773 37.723 38.487 0.015 0.000 1.033 3 N HN 0.398 nan 8.380 nan 0.000 0.423 4 L N 0.961 122.101 121.223 -0.138 0.000 1.990 4 L HA -0.128 4.212 4.340 0.000 0.000 0.213 4 L C 2.267 178.941 176.870 -0.327 0.000 1.072 4 L CA 1.582 56.254 54.840 -0.280 0.000 0.755 4 L CB -0.662 41.274 42.059 -0.205 0.000 0.889 4 L HN 0.172 nan 8.230 nan 0.000 0.432 5 M N -1.154 118.329 119.600 -0.196 0.000 2.073 5 M HA -0.297 4.183 4.480 0.000 0.000 0.258 5 M C 2.496 178.690 176.300 -0.177 0.000 1.070 5 M CA 2.234 57.435 55.300 -0.165 0.000 1.103 5 M CB -0.406 32.139 32.600 -0.093 0.000 1.321 5 M HN 0.226 nan 8.290 nan 0.000 0.405 6 R N 0.230 120.658 120.500 -0.120 0.000 2.091 6 R HA -0.217 4.123 4.340 0.000 0.000 0.238 6 R C 2.094 178.316 176.300 -0.129 0.000 1.136 6 R CA 1.676 57.738 56.100 -0.064 0.000 0.959 6 R CB -0.391 29.922 30.300 0.022 0.000 0.856 6 R HN 0.317 nan 8.270 nan 0.000 0.437 7 L N 1.275 122.302 121.223 -0.326 0.000 2.027 7 L HA -0.120 4.220 4.340 0.000 0.000 0.206 7 L C 2.010 178.357 176.870 -0.872 0.000 1.074 7 L CA 1.843 56.172 54.840 -0.852 0.000 0.745 7 L CB -0.447 40.833 42.059 -1.298 0.000 0.898 7 L HN 0.009 nan 8.230 nan 0.000 0.433 8 K N -0.675 119.222 120.400 -0.838 0.000 2.074 8 K HA -0.200 4.120 4.320 0.000 0.000 0.209 8 K C 2.366 178.603 176.600 -0.605 0.000 1.048 8 K CA 1.692 57.472 56.287 -0.845 0.000 0.926 8 K CB -0.431 31.783 32.500 -0.478 0.000 0.713 8 K HN 0.473 nan 8.250 nan 0.000 0.444 9 S N 1.138 116.640 115.700 -0.330 0.000 2.356 9 S HA -0.156 4.314 4.470 0.000 0.000 0.223 9 S C 1.476 175.969 174.600 -0.179 0.000 1.032 9 S CA 1.490 59.589 58.200 -0.168 0.000 1.005 9 S CB -0.170 62.971 63.200 -0.098 0.000 0.867 9 S HN 0.204 nan 8.310 nan 0.000 0.449 10 D N 1.036 121.305 120.400 -0.218 0.000 2.149 10 D HA -0.062 4.578 4.640 0.000 0.000 0.198 10 D C 1.876 178.056 176.300 -0.200 0.000 0.990 10 D CA 0.987 54.899 54.000 -0.148 0.000 0.839 10 D CB -0.261 40.500 40.800 -0.066 0.000 0.948 10 D HN 0.396 nan 8.370 nan 0.000 0.460 11 L N -0.793 120.157 121.223 -0.454 0.000 2.209 11 L HA -0.045 4.295 4.340 0.000 0.000 0.207 11 L C 1.383 178.140 176.870 -0.188 0.000 1.094 11 L CA 0.548 55.118 54.840 -0.450 0.000 0.790 11 L CB 0.021 41.616 42.059 -0.773 0.000 0.932 11 L HN -0.030 nan 8.230 nan 0.000 0.447 12 F N -1.557 118.394 119.950 0.002 0.000 2.706 12 F HA 0.178 4.705 4.527 0.000 0.000 0.308 12 F C 1.466 177.280 175.800 0.023 0.000 1.095 12 F CA -0.313 57.704 58.000 0.028 0.000 1.244 12 F CB -0.534 38.480 39.000 0.024 0.000 1.063 12 F HN 0.057 nan 8.300 nan 0.000 0.582 13 N N -0.426 118.352 118.700 0.130 0.000 2.486 13 N HA 0.048 4.788 4.740 0.000 0.000 0.242 13 N C 1.329 176.874 175.510 0.057 0.000 1.083 13 N CA -0.221 52.882 53.050 0.087 0.000 0.844 13 N CB 0.152 38.674 38.487 0.058 0.000 1.527 13 N HN -0.173 nan 8.380 nan 0.000 0.462 14 R N 1.372 121.891 120.500 0.031 0.000 2.366 14 R HA 0.217 4.557 4.340 0.000 0.000 0.201 14 R C -0.881 175.446 176.300 0.045 0.000 1.057 14 R CA 0.204 56.321 56.100 0.028 0.000 1.086 14 R CB -0.362 29.945 30.300 0.012 0.000 0.914 14 R HN 0.068 nan 8.270 nan 0.000 0.476 15 S N -1.163 114.576 115.700 0.065 0.000 2.669 15 S HA 0.316 4.786 4.470 0.000 0.000 0.304 15 S C -2.893 171.775 174.600 0.113 0.000 1.021 15 S CA -1.363 56.887 58.200 0.083 0.000 0.854 15 S CB 0.753 64.005 63.200 0.085 0.000 1.048 15 S HN -0.058 nan 8.310 nan 0.000 0.452 16 P HA 0.401 nan 4.420 nan 0.000 0.286 16 P C -0.274 177.121 177.300 0.158 0.000 1.293 16 P CA -0.689 62.481 63.100 0.117 0.000 0.770 16 P CB 0.346 32.099 31.700 0.087 0.000 1.206 17 M N -0.117 119.577 119.600 0.156 0.000 2.241 17 M HA 0.201 4.681 4.480 0.000 0.000 0.335 17 M C -0.374 176.048 176.300 0.204 0.000 1.122 17 M CA -0.529 54.893 55.300 0.204 0.000 1.164 17 M CB 0.179 32.895 32.600 0.192 0.000 1.459 17 M HN 0.224 nan 8.290 nan 0.000 0.461 18 Y N 6.114 126.472 120.300 0.097 0.000 2.721 18 Y HA 0.105 4.655 4.550 0.000 0.000 0.329 18 Y C -1.747 174.117 175.900 -0.060 0.000 1.211 18 Y CA -1.325 56.753 58.100 -0.037 0.000 1.512 18 Y CB 0.222 38.596 38.460 -0.143 0.000 1.249 18 Y HN 0.513 nan 8.280 nan 0.000 0.549 19 P HA 0.162 nan 4.420 nan 0.000 0.236 19 P C 0.009 177.048 177.300 -0.436 0.000 1.177 19 P CA 1.312 64.219 63.100 -0.322 0.000 0.773 19 P CB 0.217 31.777 31.700 -0.234 0.000 0.878 20 G N 0.810 108.882 108.800 -1.213 0.000 2.587 20 G HA2 -0.025 3.935 3.960 0.000 0.000 0.686 20 G HA3 -0.025 3.935 3.960 0.000 0.000 0.686 20 G C -3.306 171.153 174.900 -0.736 0.000 1.236 20 G CA -0.798 43.785 45.100 -0.862 0.000 0.820 20 G HN -0.001 nan 8.290 nan 0.000 0.645 21 P HA 0.559 nan 4.420 nan 0.000 0.276 21 P C 0.208 177.517 177.300 0.015 0.000 1.252 21 P CA 0.246 63.245 63.100 -0.169 0.000 0.802 21 P CB 1.324 32.930 31.700 -0.156 0.000 1.035 22 T N -3.112 111.463 114.554 0.035 0.000 2.804 22 T HA 0.343 4.693 4.350 0.000 0.000 0.290 22 T C 1.058 175.803 174.700 0.076 0.000 1.099 22 T CA -0.885 61.259 62.100 0.073 0.000 1.011 22 T CB 1.535 70.420 68.868 0.029 0.000 1.291 22 T HN 0.215 nan 8.240 nan 0.000 0.523 23 K N 0.190 120.632 120.400 0.070 0.000 2.001 23 K HA -0.169 4.151 4.320 0.000 0.000 0.214 23 K C 1.159 177.791 176.600 0.053 0.000 1.050 23 K CA 2.137 58.463 56.287 0.065 0.000 0.934 23 K CB -0.331 32.167 32.500 -0.002 0.000 0.718 23 K HN 0.569 nan 8.250 nan 0.000 0.443 24 D N 0.260 120.678 120.400 0.029 0.000 2.378 24 D HA -0.089 4.551 4.640 0.000 0.000 0.227 24 D C -0.092 176.226 176.300 0.031 0.000 1.012 24 D CA 0.882 54.897 54.000 0.025 0.000 0.905 24 D CB 0.081 40.889 40.800 0.013 0.000 0.895 24 D HN 0.239 nan 8.370 nan 0.000 0.532 25 D N -0.007 120.415 120.400 0.038 0.000 3.118 25 D HA 0.114 4.754 4.640 0.000 0.000 0.286 25 D C -2.734 173.592 176.300 0.044 0.000 1.255 25 D CA -1.500 52.524 54.000 0.041 0.000 0.748 25 D CB 1.148 41.974 40.800 0.043 0.000 1.332 25 D HN -0.139 nan 8.370 nan 0.000 0.575 26 P HA 0.413 nan 4.420 nan 0.000 0.276 26 P C -0.883 176.428 177.300 0.018 0.000 1.261 26 P CA -0.798 62.324 63.100 0.038 0.000 0.800 26 P CB 1.333 33.063 31.700 0.051 0.000 1.066 27 L N -0.280 120.945 121.223 0.003 0.000 2.445 27 L HA 0.562 4.902 4.340 0.000 0.000 0.262 27 L C -1.098 175.784 176.870 0.020 0.000 0.974 27 L CA -0.120 54.720 54.840 0.000 0.000 0.822 27 L CB 2.010 44.042 42.059 -0.046 0.000 1.339 27 L HN 0.233 nan 8.230 nan 0.000 0.409 28 T N 3.712 118.295 114.554 0.048 0.000 2.770 28 T HA 0.635 4.985 4.350 0.000 0.000 0.283 28 T C -0.853 173.915 174.700 0.113 0.000 0.988 28 T CA -0.314 61.821 62.100 0.057 0.000 0.957 28 T CB 1.287 70.178 68.868 0.038 0.000 0.930 28 T HN 0.400 nan 8.240 nan 0.000 0.443 29 V N 4.239 124.214 119.914 0.101 0.000 2.370 29 V HA 0.334 4.454 4.120 0.000 0.000 0.279 29 V C 0.560 176.720 176.094 0.109 0.000 1.029 29 V CA -0.715 61.675 62.300 0.151 0.000 0.870 29 V CB 1.501 33.375 31.823 0.085 0.000 0.984 29 V HN 0.918 nan 8.190 nan 0.000 0.451 30 T N 6.939 121.568 114.554 0.125 0.000 2.729 30 T HA 0.476 4.826 4.350 0.000 0.000 0.296 30 T C -0.372 174.350 174.700 0.037 0.000 0.928 30 T CA -0.050 62.089 62.100 0.065 0.000 1.045 30 T CB 0.611 69.509 68.868 0.051 0.000 0.902 30 T HN 0.276 nan 8.240 nan 0.000 0.500 31 L N 3.262 124.480 121.223 -0.009 0.000 2.334 31 L HA 0.873 5.213 4.340 0.000 0.000 0.273 31 L C 0.257 177.044 176.870 -0.138 0.000 1.013 31 L CA 0.070 54.847 54.840 -0.105 0.000 0.816 31 L CB 1.671 43.682 42.059 -0.080 0.000 1.278 31 L HN 0.797 nan 8.230 nan 0.000 0.431 32 G N 2.233 110.847 108.800 -0.309 0.000 2.702 32 G HA2 0.526 4.486 3.960 0.000 0.000 0.296 32 G HA3 0.526 4.486 3.960 0.000 0.000 0.296 32 G C -2.013 172.614 174.900 -0.455 0.000 1.463 32 G CA -0.429 44.540 45.100 -0.218 0.000 0.890 32 G HN 0.213 nan 8.290 nan 0.000 0.534 33 F N 0.524 120.371 119.950 -0.172 0.000 2.495 33 F HA 0.598 5.125 4.527 0.000 0.000 0.327 33 F C 0.557 176.250 175.800 -0.179 0.000 1.103 33 F CA -0.637 57.230 58.000 -0.222 0.000 0.949 33 F CB 2.971 41.751 39.000 -0.366 0.000 1.142 33 F HN 0.250 nan 8.300 nan 0.000 0.457 34 T N 4.737 119.242 114.554 -0.082 0.000 2.801 34 T HA 0.341 4.691 4.350 0.000 0.000 0.306 34 T C -0.650 173.939 174.700 -0.185 0.000 1.020 34 T CA -0.391 61.566 62.100 -0.239 0.000 0.948 34 T CB 0.461 68.932 68.868 -0.663 0.000 0.962 34 T HN 0.305 nan 8.240 nan 0.000 0.465 35 L N 3.666 124.879 121.223 -0.018 0.000 2.331 35 L HA 0.338 4.678 4.340 0.000 0.000 0.278 35 L C 1.116 178.065 176.870 0.131 0.000 1.106 35 L CA 0.507 55.403 54.840 0.094 0.000 0.824 35 L CB 1.010 43.135 42.059 0.110 0.000 1.142 35 L HN 0.672 nan 8.230 nan 0.000 0.443 36 Q N 1.663 121.512 119.800 0.082 0.000 2.431 36 Q HA 0.184 4.524 4.340 0.000 0.000 0.244 36 Q C -0.753 175.139 176.000 -0.179 0.000 0.880 36 Q CA 0.152 55.948 55.803 -0.012 0.000 0.954 36 Q CB 0.778 29.494 28.738 -0.036 0.000 1.105 36 Q HN 0.810 nan 8.270 nan 0.000 0.558 37 D N -0.967 119.362 120.400 -0.119 0.000 2.734 37 D HA 0.225 4.865 4.640 0.000 0.000 0.224 37 D C -1.607 174.709 176.300 0.028 0.000 1.222 37 D CA -0.407 53.447 54.000 -0.244 0.000 0.761 37 D CB 1.257 41.974 40.800 -0.140 0.000 1.569 37 D HN 0.087 nan 8.370 nan 0.000 0.477 38 I N 3.689 124.321 120.570 0.104 0.000 2.297 38 I HA 0.200 4.370 4.170 0.000 0.000 0.291 38 I C 1.309 177.491 176.117 0.109 0.000 1.033 38 I CA -0.586 60.739 61.300 0.040 0.000 1.253 38 I CB 1.512 39.408 38.000 -0.173 0.000 1.396 38 I HN 0.274 nan 8.210 nan 0.000 0.476 39 V N 4.983 124.938 119.914 0.068 0.000 2.374 39 V HA 0.018 4.138 4.120 0.000 0.000 0.241 39 V C 0.763 176.940 176.094 0.137 0.000 1.034 39 V CA 1.106 63.465 62.300 0.098 0.000 1.037 39 V CB -0.280 31.573 31.823 0.050 0.000 0.682 39 V HN 0.681 nan 8.190 nan 0.000 0.463 40 K N -0.317 120.123 120.400 0.066 0.000 2.464 40 K HA 0.628 4.948 4.320 0.000 0.000 0.253 40 K C -1.927 174.654 176.600 -0.031 0.000 0.933 40 K CA -0.412 55.917 56.287 0.070 0.000 0.801 40 K CB 2.658 35.187 32.500 0.049 0.000 1.271 40 K HN -0.032 nan 8.250 nan 0.000 0.430 41 V N 3.093 123.008 119.914 0.002 0.000 2.540 41 V HA 0.313 4.433 4.120 0.000 0.000 0.302 41 V C -1.175 174.930 176.094 0.019 0.000 1.035 41 V CA -0.663 61.608 62.300 -0.049 0.000 0.873 41 V CB 1.759 33.528 31.823 -0.090 0.000 0.992 41 V HN 0.808 nan 8.190 nan 0.000 0.428 42 D N 2.827 123.218 120.400 -0.015 0.000 2.481 42 D HA 0.264 4.904 4.640 0.000 0.000 0.246 42 D C 0.692 176.984 176.300 -0.014 0.000 1.109 42 D CA -0.176 53.823 54.000 -0.002 0.000 0.845 42 D CB 2.300 43.093 40.800 -0.012 0.000 1.160 42 D HN 0.534 nan 8.370 nan 0.000 0.534 43 S N 1.513 117.215 115.700 0.003 0.000 2.556 43 S HA 0.008 4.478 4.470 0.000 0.000 0.216 43 S C 1.227 175.822 174.600 -0.008 0.000 0.970 43 S CA 0.277 58.475 58.200 -0.004 0.000 0.912 43 S CB 0.035 63.241 63.200 0.011 0.000 0.790 43 S HN 0.313 nan 8.310 nan 0.000 0.504 44 S N 1.751 117.446 115.700 -0.007 0.000 2.460 44 S HA 0.098 4.568 4.470 0.000 0.000 0.226 44 S C 1.183 175.774 174.600 -0.015 0.000 1.057 44 S CA 0.415 58.610 58.200 -0.008 0.000 0.948 44 S CB -1.048 62.150 63.200 -0.003 0.000 0.822 44 S HN 0.713 nan 8.310 nan 0.000 0.512 45 T N 1.184 115.726 114.554 -0.020 0.000 2.849 45 T HA 0.365 4.715 4.350 0.000 0.000 0.284 45 T C -0.293 174.381 174.700 -0.043 0.000 1.004 45 T CA -0.674 61.408 62.100 -0.030 0.000 1.021 45 T CB 0.264 69.113 68.868 -0.031 0.000 1.013 45 T HN 0.257 nan 8.240 nan 0.000 0.527 46 N N 1.171 119.837 118.700 -0.057 0.000 3.228 46 N HA 0.213 4.953 4.740 0.000 0.000 0.289 46 N C -0.861 174.568 175.510 -0.134 0.000 1.419 46 N CA -0.311 52.691 53.050 -0.079 0.000 1.088 46 N CB 0.418 38.865 38.487 -0.067 0.000 1.357 46 N HN 0.596 nan 8.380 nan 0.000 0.504 47 E N 0.541 120.659 120.200 -0.138 0.000 2.199 47 E HA 0.504 4.854 4.350 0.000 0.000 0.269 47 E C -0.966 175.499 176.600 -0.226 0.000 0.899 47 E CA -0.828 55.457 56.400 -0.191 0.000 0.772 47 E CB 2.767 32.403 29.700 -0.106 0.000 1.155 47 E HN -0.044 nan 8.360 nan 0.000 0.408 48 V N 2.397 122.082 119.914 -0.382 0.000 2.789 48 V HA 0.276 4.396 4.120 0.000 0.000 0.311 48 V C -1.212 174.823 176.094 -0.098 0.000 1.073 48 V CA -0.948 61.176 62.300 -0.294 0.000 0.921 48 V CB 2.309 33.905 31.823 -0.379 0.000 1.009 48 V HN 0.639 nan 8.190 nan 0.000 0.426 49 D N 3.870 124.277 120.400 0.011 0.000 2.308 49 D HA 0.662 5.302 4.640 0.000 0.000 0.242 49 D C -0.632 175.753 176.300 0.142 0.000 1.059 49 D CA -0.095 53.972 54.000 0.112 0.000 0.830 49 D CB 1.688 42.521 40.800 0.056 0.000 1.161 49 D HN 0.301 nan 8.370 nan 0.000 0.494 50 L N 1.288 122.649 121.223 0.230 0.000 2.334 50 L HA 0.670 5.010 4.340 0.000 0.000 0.273 50 L C -0.544 176.420 176.870 0.156 0.000 1.013 50 L CA -1.247 53.722 54.840 0.214 0.000 0.816 50 L CB 1.902 44.134 42.059 0.289 0.000 1.278 50 L HN 0.004 nan 8.230 nan 0.000 0.431 51 V N 2.811 122.783 119.914 0.096 0.000 2.407 51 V HA 0.476 4.596 4.120 0.000 0.000 0.291 51 V C -1.009 175.105 176.094 0.033 0.000 1.018 51 V CA -0.514 61.762 62.300 -0.040 0.000 0.842 51 V CB 1.195 32.990 31.823 -0.047 0.000 0.996 51 V HN 0.664 nan 8.190 nan 0.000 0.426 52 Y N 3.916 124.225 120.300 0.015 0.000 2.615 52 Y HA 0.863 5.413 4.550 0.000 0.000 0.341 52 Y C -0.996 174.902 175.900 -0.004 0.000 1.089 52 Y CA -1.940 56.130 58.100 -0.051 0.000 1.049 52 Y CB 1.267 39.736 38.460 0.014 0.000 1.296 52 Y HN 0.598 nan 8.280 nan 0.000 0.470 53 Y N -0.903 119.495 120.300 0.164 0.000 2.567 53 Y HA 0.762 5.312 4.550 0.000 0.000 0.333 53 Y C -0.647 175.324 175.900 0.119 0.000 1.106 53 Y CA -1.708 56.423 58.100 0.052 0.000 1.157 53 Y CB 1.745 40.171 38.460 -0.057 0.000 1.277 53 Y HN 0.775 nan 8.280 nan 0.000 0.490 54 E N 1.814 122.092 120.200 0.128 0.000 2.279 54 E HA 0.187 4.537 4.350 0.000 0.000 0.252 54 E C -1.535 174.921 176.600 -0.240 0.000 0.894 54 E CA -0.766 55.485 56.400 -0.247 0.000 0.785 54 E CB 1.367 30.883 29.700 -0.307 0.000 1.237 54 E HN 0.823 nan 8.360 nan 0.000 0.418 55 Q N 3.651 123.323 119.800 -0.214 0.000 2.313 55 Q HA 0.117 4.457 4.340 0.000 0.000 0.266 55 Q C -0.943 174.980 176.000 -0.130 0.000 0.989 55 Q CA 0.244 55.972 55.803 -0.124 0.000 0.890 55 Q CB 0.868 29.570 28.738 -0.059 0.000 1.200 55 Q HN 0.540 nan 8.270 nan 0.000 0.396 56 Q N 4.060 123.862 119.800 0.002 0.000 2.347 56 Q HA 0.564 4.904 4.340 0.000 0.000 0.271 56 Q C -1.185 174.982 176.000 0.279 0.000 1.064 56 Q CA -0.865 55.046 55.803 0.181 0.000 0.800 56 Q CB 2.336 31.280 28.738 0.344 0.000 1.304 56 Q HN 0.636 nan 8.270 nan 0.000 0.438 57 R N 1.086 121.774 120.500 0.314 0.000 2.740 57 R HA 0.761 5.101 4.340 0.000 0.000 0.273 57 R C -1.490 175.053 176.300 0.405 0.000 0.998 57 R CA -0.868 55.345 56.100 0.189 0.000 0.900 57 R CB 1.738 32.038 30.300 -0.000 0.000 1.223 57 R HN 0.819 nan 8.270 nan 0.000 0.466 58 W N 0.175 121.487 121.300 0.021 0.000 2.937 58 W HA 0.628 5.288 4.660 0.000 0.000 0.360 58 W C -1.943 174.554 176.519 -0.036 0.000 1.215 58 W CA -1.063 56.287 57.345 0.009 0.000 1.183 58 W CB 1.213 30.715 29.460 0.070 0.000 1.458 58 W HN 0.662 nan 8.180 nan 0.000 0.574 59 K N 1.652 122.106 120.400 0.090 0.000 2.443 59 K HA 0.699 5.019 4.320 0.000 0.000 0.252 59 K C -1.835 174.732 176.600 -0.055 0.000 0.933 59 K CA -0.596 55.647 56.287 -0.073 0.000 0.792 59 K CB 1.482 33.938 32.500 -0.073 0.000 1.185 59 K HN 0.672 nan 8.250 nan 0.000 0.425 60 L N 4.834 125.985 121.223 -0.121 0.000 2.376 60 L HA 0.344 4.684 4.340 0.000 0.000 0.275 60 L C 0.891 177.696 176.870 -0.109 0.000 0.987 60 L CA -0.829 53.904 54.840 -0.178 0.000 0.828 60 L CB 1.792 43.686 42.059 -0.275 0.000 1.249 60 L HN 0.777 nan 8.230 nan 0.000 0.409 61 N N 1.015 119.666 118.700 -0.083 0.000 2.205 61 N HA -0.215 4.525 4.740 0.000 0.000 0.186 61 N C 1.831 177.347 175.510 0.010 0.000 1.015 61 N CA 1.483 54.514 53.050 -0.032 0.000 0.862 61 N CB 0.064 38.543 38.487 -0.014 0.000 0.986 61 N HN 0.752 nan 8.380 nan 0.000 0.429 62 S N 1.332 117.037 115.700 0.009 0.000 2.420 62 S HA -0.103 4.367 4.470 0.000 0.000 0.237 62 S C 1.489 176.153 174.600 0.108 0.000 1.023 62 S CA 0.713 58.956 58.200 0.071 0.000 0.991 62 S CB -0.351 62.912 63.200 0.105 0.000 0.792 62 S HN 0.310 nan 8.310 nan 0.000 0.488 63 L N 0.608 121.884 121.223 0.088 0.000 2.912 63 L HA 0.480 4.820 4.340 0.000 0.000 0.240 63 L C 0.299 177.303 176.870 0.223 0.000 1.262 63 L CA -0.208 54.738 54.840 0.176 0.000 1.058 63 L CB -0.006 42.139 42.059 0.144 0.000 1.383 63 L HN 0.394 nan 8.230 nan 0.000 0.512 64 M N 0.676 120.378 119.600 0.171 0.000 2.423 64 M HA 0.411 4.891 4.480 0.000 0.000 0.335 64 M C -1.216 175.264 176.300 0.300 0.000 1.177 64 M CA -0.479 54.885 55.300 0.106 0.000 1.038 64 M CB 1.704 34.313 32.600 0.016 0.000 1.641 64 M HN 0.192 nan 8.290 nan 0.000 0.455 65 W N 2.296 123.639 121.300 0.072 0.000 3.075 65 W HA 0.598 5.258 4.660 0.000 0.000 0.334 65 W C -2.057 174.567 176.519 0.174 0.000 1.243 65 W CA -0.999 56.415 57.345 0.115 0.000 1.170 65 W CB 0.407 29.880 29.460 0.021 0.000 1.452 65 W HN 0.527 nan 8.180 nan 0.000 0.572 66 D N 1.892 122.525 120.400 0.389 0.000 2.329 66 D HA 0.427 5.067 4.640 0.000 0.000 0.232 66 D C -1.673 174.861 176.300 0.390 0.000 1.088 66 D CA -2.395 51.738 54.000 0.221 0.000 0.835 66 D CB 2.315 43.210 40.800 0.158 0.000 1.078 66 D HN 0.042 nan 8.370 nan 0.000 0.495 67 P HA -0.130 nan 4.420 nan 0.000 0.216 67 P C 1.209 178.645 177.300 0.226 0.000 1.150 67 P CA 0.602 63.900 63.100 0.330 0.000 0.837 67 P CB 0.176 31.899 31.700 0.039 0.000 0.786 68 N N -0.097 118.665 118.700 0.104 0.000 2.192 68 N HA -0.193 4.547 4.740 0.000 0.000 0.188 68 N C 1.514 177.034 175.510 0.017 0.000 1.013 68 N CA 1.234 54.312 53.050 0.046 0.000 0.863 68 N CB -0.205 38.291 38.487 0.014 0.000 0.990 68 N HN 0.282 nan 8.380 nan 0.000 0.430 69 E N -1.227 118.980 120.200 0.012 0.000 2.285 69 E HA -0.102 4.248 4.350 0.000 0.000 0.194 69 E C -0.059 176.308 176.600 -0.387 0.000 0.997 69 E CA 0.548 56.825 56.400 -0.204 0.000 0.845 69 E CB 0.166 29.688 29.700 -0.297 0.000 0.782 69 E HN 0.426 nan 8.360 nan 0.000 0.491 70 Y N -0.248 120.086 120.300 0.056 0.000 2.557 70 Y HA 0.306 4.856 4.550 0.000 0.000 0.352 70 Y C 0.820 176.725 175.900 0.008 0.000 0.918 70 Y CA -0.197 57.900 58.100 -0.005 0.000 1.232 70 Y CB 1.171 39.580 38.460 -0.085 0.000 1.235 70 Y HN -0.000 nan 8.280 nan 0.000 0.596 71 G N 1.263 110.115 108.800 0.086 0.000 2.249 71 G HA2 -0.417 3.543 3.960 0.000 0.000 0.273 71 G HA3 -0.417 3.543 3.960 0.000 0.000 0.273 71 G C 0.390 175.338 174.900 0.080 0.000 1.036 71 G CA 0.596 45.733 45.100 0.061 0.000 0.824 71 G HN 0.809 nan 8.290 nan 0.000 0.504 72 N N -2.091 116.671 118.700 0.103 0.000 2.747 72 N HA -0.177 4.563 4.740 0.000 0.000 0.249 72 N C 0.304 175.889 175.510 0.125 0.000 1.107 72 N CA 0.848 53.950 53.050 0.086 0.000 0.707 72 N CB -0.844 37.669 38.487 0.042 0.000 1.054 72 N HN 0.686 nan 8.380 nan 0.000 0.555 73 I N 0.897 121.591 120.570 0.207 0.000 2.379 73 I HA 0.035 4.205 4.170 0.000 0.000 0.290 73 I C 1.823 178.221 176.117 0.468 0.000 1.063 73 I CA 0.209 61.668 61.300 0.265 0.000 1.351 73 I CB 0.922 39.029 38.000 0.178 0.000 1.410 73 I HN 0.244 nan 8.210 nan 0.000 0.505 74 T N 1.036 115.799 114.554 0.347 0.000 3.037 74 T HA 0.141 4.491 4.350 0.000 0.000 0.252 74 T C 0.052 175.041 174.700 0.482 0.000 1.073 74 T CA 0.221 62.507 62.100 0.310 0.000 1.091 74 T CB -0.027 68.906 68.868 0.109 0.000 0.935 74 T HN 0.674 nan 8.240 nan 0.000 0.488 75 D N 0.283 120.984 120.400 0.502 0.000 2.654 75 D HA 0.510 5.150 4.640 0.000 0.000 0.231 75 D C -0.809 175.745 176.300 0.422 0.000 1.239 75 D CA -1.075 53.209 54.000 0.474 0.000 0.790 75 D CB 0.715 41.629 40.800 0.190 0.000 1.480 75 D HN 0.318 nan 8.370 nan 0.000 0.442 76 F N -1.829 118.240 119.950 0.199 0.000 2.675 76 F HA 0.769 5.296 4.527 0.000 0.000 0.324 76 F C -0.867 174.969 175.800 0.059 0.000 1.106 76 F CA -1.215 56.825 58.000 0.067 0.000 0.970 76 F CB 1.558 40.532 39.000 -0.043 0.000 1.385 76 F HN 0.219 nan 8.300 nan 0.000 0.489 77 R N 0.869 121.532 120.500 0.271 0.000 2.562 77 R HA 0.681 5.021 4.340 0.000 0.000 0.298 77 R C -1.163 175.291 176.300 0.256 0.000 0.961 77 R CA -0.759 55.423 56.100 0.137 0.000 0.881 77 R CB 1.902 32.260 30.300 0.097 0.000 1.159 77 R HN 0.945 nan 8.270 nan 0.000 0.450 78 T N -0.226 114.415 114.554 0.145 0.000 2.853 78 T HA 0.129 4.479 4.350 0.000 0.000 0.311 78 T C -0.824 173.887 174.700 0.018 0.000 1.307 78 T CA -0.431 61.763 62.100 0.157 0.000 1.019 78 T CB 1.725 70.793 68.868 0.333 0.000 1.264 78 T HN 0.496 nan 8.240 nan 0.000 0.497 79 S N 2.086 117.781 115.700 -0.009 0.000 2.575 79 S HA 0.303 4.773 4.470 0.000 0.000 0.295 79 S C 1.802 176.321 174.600 -0.136 0.000 1.267 79 S CA 0.357 58.523 58.200 -0.057 0.000 1.074 79 S CB -0.151 63.019 63.200 -0.050 0.000 0.829 79 S HN 1.004 nan 8.310 nan 0.000 0.497 80 A N 5.926 128.637 122.820 -0.183 0.000 1.927 80 A HA -0.125 4.195 4.320 0.000 0.000 0.220 80 A C 2.464 179.910 177.584 -0.230 0.000 1.185 80 A CA 2.275 54.114 52.037 -0.330 0.000 0.639 80 A CB -1.554 17.131 19.000 -0.526 0.000 0.820 80 A HN 1.455 nan 8.150 nan 0.000 0.451 81 A N -0.425 122.301 122.820 -0.156 0.000 2.084 81 A HA -0.225 4.095 4.320 0.000 0.000 0.221 81 A C 1.637 179.132 177.584 -0.148 0.000 1.161 81 A CA 1.946 53.912 52.037 -0.118 0.000 0.653 81 A CB -0.566 18.387 19.000 -0.077 0.000 0.802 81 A HN 0.539 nan 8.150 nan 0.000 0.457 82 D N -0.289 119.969 120.400 -0.238 0.000 2.183 82 D HA 0.042 4.682 4.640 0.000 0.000 0.203 82 D C 1.163 177.206 176.300 -0.427 0.000 0.969 82 D CA 1.203 54.938 54.000 -0.441 0.000 0.842 82 D CB -0.141 40.201 40.800 -0.764 0.000 0.957 82 D HN 0.757 nan 8.370 nan 0.000 0.484 83 I N -3.948 116.483 120.570 -0.232 0.000 3.100 83 I HA 0.486 4.656 4.170 0.000 0.000 0.312 83 I C -0.384 175.828 176.117 0.158 0.000 1.063 83 I CA -1.356 59.946 61.300 0.003 0.000 1.031 83 I CB 1.517 39.559 38.000 0.070 0.000 1.243 83 I HN -0.197 nan 8.210 nan 0.000 0.483 84 W N 3.196 124.574 121.300 0.130 0.000 2.251 84 W HA 0.573 5.233 4.660 0.000 0.000 0.329 84 W C -0.645 175.970 176.519 0.160 0.000 1.234 84 W CA 0.272 57.708 57.345 0.152 0.000 1.228 84 W CB 1.092 30.718 29.460 0.277 0.000 1.135 84 W HN 0.766 nan 8.180 nan 0.000 0.576 85 T N 4.349 118.427 114.554 -0.795 0.000 2.909 85 T HA 0.530 4.880 4.350 0.000 0.000 0.299 85 T C -2.582 171.107 174.700 -1.685 0.000 1.073 85 T CA -2.030 59.495 62.100 -0.960 0.000 0.999 85 T CB 1.574 70.229 68.868 -0.355 0.000 1.098 85 T HN 0.352 nan 8.240 nan 0.000 0.477 86 P HA 0.213 nan 4.420 nan 0.000 0.272 86 P C -0.465 176.616 177.300 -0.365 0.000 1.230 86 P CA -0.170 62.405 63.100 -0.875 0.000 0.788 86 P CB 0.564 31.950 31.700 -0.522 0.000 0.949 87 D N 1.654 122.006 120.400 -0.081 0.000 3.110 87 D HA 0.088 4.728 4.640 0.000 0.000 0.254 87 D C 0.098 176.508 176.300 0.183 0.000 1.283 87 D CA -0.368 53.676 54.000 0.074 0.000 0.944 87 D CB -0.421 40.500 40.800 0.201 0.000 1.066 87 D HN 0.076 nan 8.370 nan 0.000 0.496 88 I N 1.426 122.082 120.570 0.143 0.000 2.517 88 I HA 0.091 4.261 4.170 0.000 0.000 0.285 88 I C 0.669 176.979 176.117 0.322 0.000 1.106 88 I CA 0.283 61.730 61.300 0.244 0.000 1.402 88 I CB 0.343 38.450 38.000 0.178 0.000 1.399 88 I HN 0.021 nan 8.210 nan 0.000 0.535 89 T N 5.267 120.073 114.554 0.421 0.000 2.908 89 T HA 0.656 5.006 4.350 0.000 0.000 0.290 89 T C -0.000 174.922 174.700 0.371 0.000 1.034 89 T CA -0.564 61.751 62.100 0.359 0.000 1.010 89 T CB 2.081 71.126 68.868 0.295 0.000 1.068 89 T HN 0.670 nan 8.240 nan 0.000 0.481 90 A N 1.122 124.022 122.820 0.134 0.000 2.328 90 A HA 0.485 4.805 4.320 0.000 0.000 0.284 90 A C 0.040 177.678 177.584 0.089 0.000 1.160 90 A CA -0.232 51.664 52.037 -0.234 0.000 0.818 90 A CB -0.029 18.759 19.000 -0.354 0.000 1.087 90 A HN 0.914 nan 8.150 nan 0.000 0.504 91 Y N 1.613 121.824 120.300 -0.148 0.000 2.519 91 Y HA -0.002 4.548 4.550 0.000 0.000 0.287 91 Y C 1.728 177.653 175.900 0.043 0.000 1.128 91 Y CA 1.101 59.242 58.100 0.067 0.000 1.282 91 Y CB 0.253 38.767 38.460 0.089 0.000 1.027 91 Y HN 0.683 nan 8.280 nan 0.000 0.551 92 S N -1.452 114.319 115.700 0.119 0.000 2.740 92 S HA 0.250 4.720 4.470 0.000 0.000 0.244 92 S C 0.146 174.802 174.600 0.093 0.000 1.101 92 S CA -0.555 57.704 58.200 0.097 0.000 1.123 92 S CB -0.566 62.711 63.200 0.128 0.000 1.012 92 S HN 0.148 nan 8.310 nan 0.000 0.491 93 S N 1.381 117.108 115.700 0.044 0.000 2.576 93 S HA 0.332 4.802 4.470 0.000 0.000 0.272 93 S C 1.049 175.670 174.600 0.034 0.000 1.352 93 S CA 0.332 58.569 58.200 0.061 0.000 1.021 93 S CB 0.678 63.889 63.200 0.018 0.000 0.887 93 S HN 0.674 nan 8.310 nan 0.000 0.542 94 T N -1.883 112.692 114.554 0.036 0.000 3.003 94 T HA 0.392 4.742 4.350 0.000 0.000 0.261 94 T C 0.330 175.027 174.700 -0.005 0.000 1.003 94 T CA -0.485 61.617 62.100 0.004 0.000 0.917 94 T CB -0.049 68.816 68.868 -0.006 0.000 1.084 94 T HN 0.636 nan 8.240 nan 0.000 0.522 95 R N 0.948 121.451 120.500 0.005 0.000 2.836 95 R HA 0.623 4.963 4.340 0.000 0.000 0.269 95 R C -3.074 173.222 176.300 -0.008 0.000 1.010 95 R CA -2.199 53.899 56.100 -0.004 0.000 0.930 95 R CB 0.829 31.133 30.300 0.006 0.000 1.218 95 R HN 0.020 nan 8.270 nan 0.000 0.473 96 P HA -0.076 nan 4.420 nan 0.000 0.265 96 P C -0.611 176.691 177.300 0.004 0.000 1.187 96 P CA -0.157 62.930 63.100 -0.022 0.000 0.766 96 P CB 0.472 32.157 31.700 -0.024 0.000 0.820 97 V N 3.671 123.594 119.914 0.016 0.000 2.740 97 V HA 0.007 4.127 4.120 0.000 0.000 0.303 97 V C 0.012 176.116 176.094 0.016 0.000 1.054 97 V CA 0.313 62.639 62.300 0.043 0.000 1.106 97 V CB 0.387 32.264 31.823 0.089 0.000 0.957 97 V HN 0.452 nan 8.190 nan 0.000 0.486 98 Q N 4.017 123.819 119.800 0.003 0.000 2.271 98 Q HA 0.554 4.894 4.340 0.000 0.000 0.258 98 Q C -1.003 174.979 176.000 -0.030 0.000 0.936 98 Q CA -0.663 55.133 55.803 -0.012 0.000 0.909 98 Q CB 2.146 30.874 28.738 -0.016 0.000 1.253 98 Q HN 0.741 nan 8.270 nan 0.000 0.440 99 V N 3.902 123.803 119.914 -0.021 0.000 2.432 99 V HA 0.105 4.225 4.120 0.000 0.000 0.275 99 V C 0.198 176.271 176.094 -0.034 0.000 1.043 99 V CA -0.331 61.953 62.300 -0.027 0.000 0.925 99 V CB 1.223 33.046 31.823 0.000 0.000 0.985 99 V HN 0.747 nan 8.190 nan 0.000 0.466 100 L N 3.584 124.776 121.223 -0.052 0.000 2.609 100 L HA 0.277 4.617 4.340 0.000 0.000 0.230 100 L C 1.075 177.920 176.870 -0.042 0.000 1.087 100 L CA 0.867 55.677 54.840 -0.049 0.000 0.874 100 L CB 0.200 42.221 42.059 -0.063 0.000 1.114 100 L HN 0.881 nan 8.230 nan 0.000 0.488 101 S N -1.835 113.840 115.700 -0.041 0.000 2.599 101 S HA 0.761 5.231 4.470 0.000 0.000 0.294 101 S C -2.798 171.798 174.600 -0.005 0.000 1.094 101 S CA -1.392 56.785 58.200 -0.039 0.000 0.931 101 S CB 1.621 64.775 63.200 -0.075 0.000 1.093 101 S HN -0.177 nan 8.310 nan 0.000 0.488 102 P HA 0.121 nan 4.420 nan 0.000 0.266 102 P C -0.766 176.592 177.300 0.098 0.000 1.186 102 P CA 0.091 63.212 63.100 0.035 0.000 0.767 102 P CB 0.202 31.916 31.700 0.023 0.000 0.820 103 Q N 2.594 122.468 119.800 0.123 0.000 2.963 103 Q HA 0.360 4.700 4.340 0.000 0.000 0.262 103 Q C -0.271 175.815 176.000 0.144 0.000 1.318 103 Q CA 0.181 56.124 55.803 0.234 0.000 1.089 103 Q CB -0.142 28.687 28.738 0.152 0.000 1.424 103 Q HN 0.468 nan 8.270 nan 0.000 0.560 104 I N 0.437 121.130 120.570 0.204 0.000 2.498 104 I HA 0.657 4.827 4.170 0.000 0.000 0.290 104 I C -0.355 175.832 176.117 0.116 0.000 1.032 104 I CA -1.036 60.312 61.300 0.081 0.000 1.073 104 I CB 2.084 40.119 38.000 0.059 0.000 1.251 104 I HN 0.211 nan 8.210 nan 0.000 0.426 105 A N 5.064 127.868 122.820 -0.026 0.000 2.350 105 A HA 0.851 5.171 4.320 0.000 0.000 0.318 105 A C -0.878 176.657 177.584 -0.083 0.000 1.132 105 A CA -0.654 51.355 52.037 -0.048 0.000 0.811 105 A CB 2.009 20.864 19.000 -0.242 0.000 1.313 105 A HN 0.625 nan 8.150 nan 0.000 0.454 106 V N 0.995 120.839 119.914 -0.117 0.000 2.409 106 V HA 0.708 4.828 4.120 0.000 0.000 0.291 106 V C -0.802 175.127 176.094 -0.275 0.000 1.020 106 V CA -0.484 61.712 62.300 -0.173 0.000 0.848 106 V CB 0.953 32.721 31.823 -0.091 0.000 0.990 106 V HN 0.724 nan 8.190 nan 0.000 0.430 107 V N 5.086 124.739 119.914 -0.436 0.000 2.481 107 V HA 0.599 4.719 4.120 0.000 0.000 0.286 107 V C 0.640 176.629 176.094 -0.174 0.000 1.042 107 V CA -0.128 61.928 62.300 -0.407 0.000 0.928 107 V CB 1.581 33.018 31.823 -0.643 0.000 0.986 107 V HN 1.025 nan 8.190 nan 0.000 0.462 108 T N 2.649 117.110 114.554 -0.156 0.000 2.918 108 T HA 0.314 4.664 4.350 0.000 0.000 0.286 108 T C 1.189 175.508 174.700 -0.635 0.000 1.026 108 T CA -0.253 61.724 62.100 -0.205 0.000 1.031 108 T CB 1.035 69.753 68.868 -0.251 0.000 1.046 108 T HN 0.937 nan 8.240 nan 0.000 0.479 109 H N 1.674 120.195 119.070 -0.915 0.000 2.518 109 H HA -0.119 4.437 4.556 0.000 0.000 0.294 109 H C 0.919 175.622 175.328 -1.043 0.000 1.083 109 H CA 1.705 56.662 56.048 -1.819 0.000 1.264 109 H CB -0.078 28.977 29.762 -1.179 0.000 1.370 109 H HN 0.654 nan 8.280 nan 0.000 0.560 110 D N -0.618 119.163 120.400 -1.031 0.000 2.328 110 D HA 0.117 4.757 4.640 0.000 0.000 0.221 110 D C 1.503 177.572 176.300 -0.384 0.000 1.072 110 D CA 0.559 54.165 54.000 -0.656 0.000 0.850 110 D CB -0.180 40.224 40.800 -0.659 0.000 0.922 110 D HN 0.581 nan 8.370 nan 0.000 0.516 111 G N 0.400 108.987 108.800 -0.355 0.000 2.179 111 G HA2 -0.248 3.712 3.960 0.000 0.000 0.220 111 G HA3 -0.248 3.712 3.960 0.000 0.000 0.220 111 G C 0.309 175.079 174.900 -0.218 0.000 0.990 111 G CA 0.222 45.206 45.100 -0.194 0.000 0.646 111 G HN 0.702 nan 8.290 nan 0.000 0.517 112 S N -0.610 114.923 115.700 -0.279 0.000 2.616 112 S HA 0.810 5.280 4.470 0.000 0.000 0.277 112 S C -0.140 174.227 174.600 -0.389 0.000 1.234 112 S CA -0.368 57.646 58.200 -0.310 0.000 1.028 112 S CB 2.876 65.921 63.200 -0.258 0.000 0.988 112 S HN 1.049 nan 8.310 nan 0.000 0.522 113 V N 2.797 122.365 119.914 -0.577 0.000 2.656 113 V HA 0.556 4.676 4.120 0.000 0.000 0.307 113 V C -0.478 175.262 176.094 -0.590 0.000 1.051 113 V CA -0.668 61.196 62.300 -0.726 0.000 0.893 113 V CB 1.830 32.865 31.823 -1.312 0.000 0.999 113 V HN 1.009 nan 8.190 nan 0.000 0.426 114 M N 5.261 124.648 119.600 -0.355 0.000 2.197 114 M HA 0.612 5.092 4.480 0.000 0.000 0.301 114 M C -2.362 173.940 176.300 0.003 0.000 0.987 114 M CA -0.511 54.692 55.300 -0.162 0.000 0.921 114 M CB 1.680 34.215 32.600 -0.107 0.000 1.569 114 M HN 0.679 nan 8.290 nan 0.000 0.431 115 F N 7.067 126.956 119.950 -0.101 0.000 2.539 115 F HA 0.605 5.132 4.527 0.000 0.000 0.318 115 F C -1.482 174.324 175.800 0.010 0.000 1.135 115 F CA -1.284 56.707 58.000 -0.015 0.000 0.915 115 F CB 1.261 40.326 39.000 0.107 0.000 1.176 115 F HN 0.466 nan 8.300 nan 0.000 0.440 116 I N 7.788 128.185 120.570 -0.288 0.000 2.782 116 I HA 0.229 4.399 4.170 0.000 0.000 0.279 116 I C -2.671 173.197 176.117 -0.415 0.000 1.247 116 I CA -1.524 59.582 61.300 -0.324 0.000 1.062 116 I CB 0.959 38.861 38.000 -0.163 0.000 1.421 116 I HN 0.281 nan 8.210 nan 0.000 0.558 117 P HA 0.246 nan 4.420 nan 0.000 0.276 117 P C -0.158 177.044 177.300 -0.164 0.000 1.235 117 P CA 0.025 62.877 63.100 -0.414 0.000 0.772 117 P CB 1.634 33.024 31.700 -0.516 0.000 0.871 118 A N 4.264 127.022 122.820 -0.103 0.000 2.331 118 A HA 0.431 4.751 4.320 0.000 0.000 0.283 118 A C 0.068 177.561 177.584 -0.152 0.000 1.142 118 A CA -0.213 51.794 52.037 -0.050 0.000 0.812 118 A CB 0.312 19.303 19.000 -0.014 0.000 1.074 118 A HN 0.603 nan 8.150 nan 0.000 0.497 119 Q N 0.518 120.120 119.800 -0.329 0.000 2.456 119 Q HA 0.529 4.869 4.340 0.000 0.000 0.284 119 Q C -0.907 174.829 176.000 -0.440 0.000 1.061 119 Q CA -0.881 54.711 55.803 -0.351 0.000 0.799 119 Q CB 2.798 31.330 28.738 -0.344 0.000 1.445 119 Q HN 0.770 nan 8.270 nan 0.000 0.411 120 R N 1.497 121.867 120.500 -0.218 0.000 2.534 120 R HA 0.628 4.969 4.340 0.000 0.000 0.301 120 R C -1.876 174.420 176.300 -0.006 0.000 0.961 120 R CA -0.632 55.395 56.100 -0.121 0.000 0.871 120 R CB 1.155 31.421 30.300 -0.056 0.000 1.170 120 R HN 0.569 nan 8.270 nan 0.000 0.446 121 L N 2.140 123.428 121.223 0.108 0.000 2.410 121 L HA 0.489 4.829 4.340 0.000 0.000 0.270 121 L C -1.440 175.577 176.870 0.246 0.000 0.983 121 L CA -0.043 54.924 54.840 0.212 0.000 0.822 121 L CB 2.589 44.880 42.059 0.386 0.000 1.285 121 L HN 0.500 nan 8.230 nan 0.000 0.409 122 S N 4.803 120.618 115.700 0.192 0.000 2.429 122 S HA 0.768 5.238 4.470 0.000 0.000 0.302 122 S C -0.765 173.970 174.600 0.224 0.000 1.115 122 S CA -0.359 57.942 58.200 0.168 0.000 1.095 122 S CB 0.390 63.628 63.200 0.063 0.000 0.987 122 S HN 0.534 nan 8.310 nan 0.000 0.474 123 F N 0.422 120.377 119.950 0.008 0.000 2.664 123 F HA 0.718 5.245 4.527 0.000 0.000 0.329 123 F C -0.828 174.969 175.800 -0.005 0.000 1.090 123 F CA -1.762 56.233 58.000 -0.008 0.000 0.978 123 F CB 0.848 39.834 39.000 -0.023 0.000 1.378 123 F HN 0.265 nan 8.300 nan 0.000 0.495 124 M N 2.730 122.293 119.600 -0.062 0.000 2.105 124 M HA 0.443 4.923 4.480 0.000 0.000 0.350 124 M C -1.051 175.095 176.300 -0.256 0.000 1.308 124 M CA -0.269 54.942 55.300 -0.150 0.000 1.108 124 M CB 0.843 33.440 32.600 -0.006 0.000 1.622 124 M HN 0.757 nan 8.290 nan 0.000 0.468 125 c N 3.642 122.040 118.600 -0.337 0.000 2.947 125 c HA 0.274 4.844 4.570 0.000 0.000 0.401 125 c C -1.284 172.711 174.090 -0.158 0.000 1.019 125 c CA -0.894 55.270 56.329 -0.275 0.000 1.230 125 c CB 1.288 43.448 42.510 -0.584 0.000 1.644 125 c HN 0.888 nan 8.230 nan 0.000 0.523 126 D N 6.949 127.302 120.400 -0.079 0.000 2.365 126 D HA 0.344 4.984 4.640 0.000 0.000 0.237 126 D C -1.211 175.056 176.300 -0.055 0.000 1.190 126 D CA -1.588 52.376 54.000 -0.059 0.000 0.867 126 D CB 1.562 42.337 40.800 -0.041 0.000 1.050 126 D HN 0.573 nan 8.370 nan 0.000 0.491 127 P HA 0.035 nan 4.420 nan 0.000 0.253 127 P C 0.030 177.300 177.300 -0.049 0.000 1.260 127 P CA -0.215 62.857 63.100 -0.047 0.000 0.800 127 P CB -0.014 31.689 31.700 0.004 0.000 1.162 128 T N 1.034 115.563 114.554 -0.041 0.000 2.866 128 T HA 0.266 4.616 4.350 0.000 0.000 0.293 128 T C 1.472 176.141 174.700 -0.051 0.000 1.005 128 T CA 1.781 63.862 62.100 -0.032 0.000 1.162 128 T CB -0.305 68.547 68.868 -0.027 0.000 0.968 128 T HN 0.401 nan 8.240 nan 0.000 0.530 129 G N 2.283 111.060 108.800 -0.038 0.000 2.175 129 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 129 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 129 G C 1.056 175.917 174.900 -0.065 0.000 0.982 129 G CA 0.170 45.240 45.100 -0.050 0.000 0.641 129 G HN 0.730 nan 8.290 nan 0.000 0.527 130 V N 1.435 121.315 119.914 -0.056 0.000 2.720 130 V HA -0.043 4.077 4.120 0.000 0.000 0.256 130 V C 2.368 178.491 176.094 0.048 0.000 1.082 130 V CA 3.215 65.494 62.300 -0.035 0.000 1.101 130 V CB -0.201 31.669 31.823 0.078 0.000 0.693 130 V HN 0.679 nan 8.190 nan 0.000 0.479 131 D N -0.164 120.258 120.400 0.037 0.000 2.271 131 D HA 0.023 4.663 4.640 0.000 0.000 0.206 131 D C 1.490 177.798 176.300 0.013 0.000 0.967 131 D CA 0.866 54.888 54.000 0.037 0.000 0.867 131 D CB -0.570 40.250 40.800 0.033 0.000 0.960 131 D HN 0.604 nan 8.370 nan 0.000 0.509 132 S N -0.266 115.432 115.700 -0.003 0.000 2.598 132 S HA -0.019 4.452 4.470 0.000 0.000 0.256 132 S C 1.237 175.830 174.600 -0.011 0.000 1.350 132 S CA -0.267 57.927 58.200 -0.010 0.000 0.984 132 S CB 1.323 64.511 63.200 -0.020 0.000 0.930 132 S HN 0.226 nan 8.310 nan 0.000 0.577 133 E N 0.456 120.649 120.200 -0.012 0.000 2.112 133 E HA -0.135 4.215 4.350 0.000 0.000 0.190 133 E C 1.744 178.334 176.600 -0.017 0.000 0.979 133 E CA 1.060 57.454 56.400 -0.010 0.000 0.814 133 E CB -0.184 29.512 29.700 -0.008 0.000 0.762 133 E HN 0.841 nan 8.360 nan 0.000 0.460 134 E N 0.549 120.734 120.200 -0.026 0.000 2.502 134 E HA 0.044 4.394 4.350 0.000 0.000 0.194 134 E C 1.030 177.596 176.600 -0.057 0.000 1.062 134 E CA 0.667 57.046 56.400 -0.034 0.000 0.867 134 E CB -0.017 29.664 29.700 -0.032 0.000 0.888 134 E HN 0.286 nan 8.360 nan 0.000 0.510 135 G N 0.466 109.225 108.800 -0.068 0.000 2.641 135 G HA2 -0.287 3.673 3.960 0.000 0.000 0.254 135 G HA3 -0.287 3.673 3.960 0.000 0.000 0.254 135 G C -0.475 174.307 174.900 -0.197 0.000 1.315 135 G CA 0.070 45.095 45.100 -0.125 0.000 0.907 135 G HN 0.452 nan 8.290 nan 0.000 0.572 136 V N -0.964 118.724 119.914 -0.376 0.000 3.102 136 V HA 0.870 4.990 4.120 0.000 0.000 0.312 136 V C 0.023 175.871 176.094 -0.410 0.000 1.135 136 V CA 0.290 62.350 62.300 -0.400 0.000 1.022 136 V CB 2.418 33.959 31.823 -0.470 0.000 1.056 136 V HN 1.390 nan 8.190 nan 0.000 0.436 137 T N 2.762 117.191 114.554 -0.209 0.000 2.848 137 T HA 0.632 4.982 4.350 0.000 0.000 0.285 137 T C -1.199 173.526 174.700 0.043 0.000 0.995 137 T CA -0.200 61.864 62.100 -0.061 0.000 0.970 137 T CB 0.902 69.749 68.868 -0.034 0.000 0.976 137 T HN 0.821 nan 8.240 nan 0.000 0.441 138 c N 2.493 121.194 118.600 0.169 0.000 2.888 138 c HA 0.950 5.521 4.570 0.000 0.000 0.308 138 c C -0.238 173.989 174.090 0.229 0.000 1.213 138 c CA -0.718 55.768 56.329 0.262 0.000 1.461 138 c CB 1.221 44.008 42.510 0.461 0.000 1.934 138 c HN 1.052 nan 8.230 nan 0.000 0.474 139 A N 1.195 124.145 122.820 0.216 0.000 2.454 139 A HA 0.938 5.258 4.320 0.000 0.000 0.302 139 A C -1.344 176.254 177.584 0.023 0.000 1.079 139 A CA -0.537 51.538 52.037 0.064 0.000 0.731 139 A CB 1.689 20.710 19.000 0.035 0.000 1.299 139 A HN 1.571 nan 8.150 nan 0.000 0.413 140 V N 1.550 121.343 119.914 -0.202 0.000 2.711 140 V HA 0.530 4.650 4.120 0.000 0.000 0.304 140 V C -1.005 174.889 176.094 -0.333 0.000 1.097 140 V CA -0.731 61.387 62.300 -0.303 0.000 0.906 140 V CB 1.801 33.239 31.823 -0.642 0.000 1.015 140 V HN 0.922 nan 8.190 nan 0.000 0.427 141 K N 5.582 125.818 120.400 -0.273 0.000 2.218 141 K HA 0.583 4.903 4.320 0.000 0.000 0.276 141 K C -1.365 174.966 176.600 -0.448 0.000 1.022 141 K CA 0.067 56.184 56.287 -0.285 0.000 0.946 141 K CB 1.067 33.360 32.500 -0.345 0.000 1.000 141 K HN 0.564 nan 8.250 nan 0.000 0.468 142 F N 0.587 120.443 119.950 -0.155 0.000 2.507 142 F HA 0.618 5.145 4.527 0.000 0.000 0.325 142 F C 0.673 176.454 175.800 -0.032 0.000 1.116 142 F CA -0.346 57.660 58.000 0.010 0.000 0.930 142 F CB 2.455 41.571 39.000 0.192 0.000 1.146 142 F HN 0.625 nan 8.300 nan 0.000 0.447 143 G N 0.352 109.314 108.800 0.270 0.000 2.466 143 G HA2 0.362 4.322 3.960 0.000 0.000 0.291 143 G HA3 0.362 4.322 3.960 0.000 0.000 0.291 143 G C -1.484 173.704 174.900 0.481 0.000 1.460 143 G CA -0.968 44.291 45.100 0.264 0.000 0.791 143 G HN 0.586 nan 8.290 nan 0.000 0.505 144 S N 0.028 115.980 115.700 0.420 0.000 2.544 144 S HA 0.014 4.484 4.470 0.000 0.000 0.290 144 S C 1.163 176.105 174.600 0.570 0.000 1.276 144 S CA 0.208 58.695 58.200 0.479 0.000 1.075 144 S CB 0.039 63.521 63.200 0.471 0.000 0.849 144 S HN 0.587 nan 8.310 nan 0.000 0.494 145 W N 4.866 126.335 121.300 0.281 0.000 2.408 145 W HA -0.098 4.562 4.660 0.000 0.000 0.311 145 W C 1.570 178.153 176.519 0.106 0.000 1.190 145 W CA 1.831 59.242 57.345 0.110 0.000 1.321 145 W CB -0.292 29.180 29.460 0.021 0.000 1.143 145 W HN 0.757 nan 8.180 nan 0.000 0.501 146 V N -2.710 117.349 119.914 0.241 0.000 3.307 146 V HA 0.114 4.234 4.120 0.000 0.000 0.253 146 V C 0.017 176.169 176.094 0.097 0.000 1.149 146 V CA 0.232 62.564 62.300 0.054 0.000 1.112 146 V CB -1.205 30.575 31.823 -0.072 0.000 0.777 146 V HN -0.000 nan 8.190 nan 0.000 0.464 147 Y N 3.075 123.573 120.300 0.330 0.000 2.350 147 Y HA 0.584 5.134 4.550 0.000 0.000 0.340 147 Y C 1.255 177.179 175.900 0.041 0.000 1.006 147 Y CA 0.072 58.299 58.100 0.212 0.000 1.166 147 Y CB 1.040 39.607 38.460 0.178 0.000 1.168 147 Y HN 0.295 nan 8.280 nan 0.000 0.502 148 S N 1.343 116.937 115.700 -0.176 0.000 2.617 148 S HA 0.174 4.644 4.470 0.000 0.000 0.259 148 S C 1.639 176.038 174.600 -0.335 0.000 1.301 148 S CA -0.286 57.436 58.200 -0.797 0.000 0.984 148 S CB 0.914 63.816 63.200 -0.497 0.000 0.954 148 S HN 0.931 nan 8.310 nan 0.000 0.572 149 G N -0.035 108.492 108.800 -0.455 0.000 2.485 149 G HA2 -0.142 3.818 3.960 0.000 0.000 0.221 149 G HA3 -0.142 3.818 3.960 0.000 0.000 0.221 149 G C 0.809 175.488 174.900 -0.368 0.000 1.115 149 G CA 0.608 45.465 45.100 -0.406 0.000 0.751 149 G HN 0.667 nan 8.290 nan 0.000 0.567 150 F N 0.432 120.318 119.950 -0.106 0.000 2.558 150 F HA 0.208 4.735 4.527 0.000 0.000 0.298 150 F C 2.478 178.271 175.800 -0.012 0.000 1.119 150 F CA 1.038 59.009 58.000 -0.048 0.000 1.451 150 F CB 0.274 39.249 39.000 -0.041 0.000 1.091 150 F HN 0.179 nan 8.300 nan 0.000 0.563 151 E N -0.459 119.835 120.200 0.156 0.000 2.288 151 E HA 0.273 4.623 4.350 0.000 0.000 0.200 151 E C 0.261 176.895 176.600 0.056 0.000 0.880 151 E CA 0.389 56.878 56.400 0.149 0.000 0.971 151 E CB 0.698 30.584 29.700 0.309 0.000 0.954 151 E HN 0.081 nan 8.360 nan 0.000 0.489 152 I N 1.593 122.198 120.570 0.058 0.000 2.389 152 I HA 0.298 4.468 4.170 0.000 0.000 0.288 152 I C -1.082 175.040 176.117 0.008 0.000 0.999 152 I CA -0.819 60.492 61.300 0.019 0.000 1.129 152 I CB 1.659 39.686 38.000 0.045 0.000 1.288 152 I HN -0.026 nan 8.210 nan 0.000 0.444 153 D N 5.869 126.268 120.400 -0.002 0.000 2.362 153 D HA 0.552 5.192 4.640 0.000 0.000 0.247 153 D C -0.983 175.322 176.300 0.008 0.000 1.050 153 D CA -0.321 53.668 54.000 -0.018 0.000 0.839 153 D CB 1.723 42.501 40.800 -0.037 0.000 1.283 153 D HN 0.068 nan 8.370 nan 0.000 0.477 154 L N 2.589 123.815 121.223 0.006 0.000 2.387 154 L HA 0.632 4.972 4.340 0.000 0.000 0.266 154 L C 0.043 176.920 176.870 0.011 0.000 1.059 154 L CA -0.335 54.518 54.840 0.023 0.000 0.801 154 L CB 1.058 43.137 42.059 0.035 0.000 1.223 154 L HN 0.453 nan 8.230 nan 0.000 0.456 155 K N -0.579 119.832 120.400 0.020 0.000 2.587 155 K HA 0.630 4.950 4.320 0.000 0.000 0.276 155 K C -1.587 175.022 176.600 0.016 0.000 0.956 155 K CA -0.476 55.819 56.287 0.013 0.000 0.857 155 K CB 1.996 34.506 32.500 0.016 0.000 1.431 155 K HN 0.770 nan 8.250 nan 0.000 0.420 156 T N -1.415 113.146 114.554 0.011 0.000 2.906 156 T HA 0.356 4.706 4.350 0.000 0.000 0.295 156 T C -0.136 174.567 174.700 0.005 0.000 1.075 156 T CA -0.748 61.358 62.100 0.010 0.000 1.005 156 T CB 1.534 70.413 68.868 0.018 0.000 1.136 156 T HN 0.427 nan 8.240 nan 0.000 0.498 157 D N 0.373 120.775 120.400 0.003 0.000 2.346 157 D HA 0.185 4.825 4.640 0.000 0.000 0.206 157 D C 0.755 177.056 176.300 0.002 0.000 1.001 157 D CA 0.869 54.870 54.000 0.001 0.000 0.871 157 D CB 0.735 41.535 40.800 -0.001 0.000 0.943 157 D HN 0.713 nan 8.370 nan 0.000 0.518 158 T N -0.573 113.983 114.554 0.005 0.000 2.821 158 T HA 0.160 4.510 4.350 0.000 0.000 0.306 158 T C -0.944 173.760 174.700 0.007 0.000 1.313 158 T CA -0.732 61.370 62.100 0.005 0.000 1.012 158 T CB 1.776 70.647 68.868 0.005 0.000 1.298 158 T HN -0.107 nan 8.240 nan 0.000 0.502 159 D N 0.924 121.326 120.400 0.004 0.000 2.369 159 D HA 0.063 4.703 4.640 0.000 0.000 0.211 159 D C -0.095 176.205 176.300 0.001 0.000 1.077 159 D CA -0.279 53.724 54.000 0.004 0.000 0.842 159 D CB 0.439 41.239 40.800 -0.000 0.000 0.947 159 D HN 0.296 nan 8.370 nan 0.000 0.509 160 Q N 1.394 121.195 119.800 0.001 0.000 2.279 160 Q HA 0.266 4.606 4.340 0.000 0.000 0.256 160 Q C -0.117 175.884 176.000 0.002 0.000 0.937 160 Q CA -0.474 55.327 55.803 -0.003 0.000 0.933 160 Q CB 2.600 31.337 28.738 -0.002 0.000 1.189 160 Q HN 0.042 nan 8.270 nan 0.000 0.417 161 V N 2.763 122.674 119.914 -0.006 0.000 2.614 161 V HA -0.025 4.095 4.120 0.000 0.000 0.291 161 V C 0.529 176.622 176.094 -0.001 0.000 1.049 161 V CA -0.429 61.871 62.300 0.000 0.000 1.038 161 V CB 1.071 32.875 31.823 -0.031 0.000 0.980 161 V HN 0.625 nan 8.190 nan 0.000 0.481 162 D N 4.275 124.678 120.400 0.005 0.000 2.349 162 D HA 0.094 4.734 4.640 0.000 0.000 0.266 162 D C 0.505 176.812 176.300 0.011 0.000 1.293 162 D CA 0.294 54.297 54.000 0.006 0.000 0.926 162 D CB 0.701 41.503 40.800 0.004 0.000 1.090 162 D HN 0.483 nan 8.370 nan 0.000 0.502 163 L N 2.920 124.156 121.223 0.021 0.000 2.700 163 L HA 0.002 4.342 4.340 0.000 0.000 0.234 163 L C 2.270 179.191 176.870 0.086 0.000 1.156 163 L CA -0.121 54.748 54.840 0.047 0.000 0.946 163 L CB -0.033 42.020 42.059 -0.011 0.000 1.216 163 L HN 0.318 nan 8.230 nan 0.000 0.493 164 S N -0.404 115.336 115.700 0.068 0.000 2.370 164 S HA -0.170 4.300 4.470 0.000 0.000 0.226 164 S C 1.578 176.239 174.600 0.102 0.000 1.033 164 S CA 1.376 59.621 58.200 0.075 0.000 1.011 164 S CB -0.380 62.860 63.200 0.066 0.000 0.852 164 S HN 0.480 nan 8.310 nan 0.000 0.457 165 S N -0.414 115.353 115.700 0.112 0.000 2.562 165 S HA 0.345 4.815 4.470 0.000 0.000 0.246 165 S C -0.307 174.382 174.600 0.149 0.000 1.056 165 S CA -0.913 57.363 58.200 0.127 0.000 1.042 165 S CB -0.777 62.503 63.200 0.134 0.000 0.822 165 S HN 0.465 nan 8.310 nan 0.000 0.465 166 Y N 2.875 123.208 120.300 0.055 0.000 2.511 166 Y HA 0.224 4.774 4.550 0.000 0.000 0.332 166 Y C 0.281 176.262 175.900 0.137 0.000 1.177 166 Y CA -0.862 57.283 58.100 0.076 0.000 1.422 166 Y CB 0.188 38.676 38.460 0.046 0.000 1.271 166 Y HN 0.465 nan 8.280 nan 0.000 0.550 167 Y N 6.727 126.735 120.300 -0.487 0.000 2.713 167 Y HA 0.167 4.718 4.550 0.000 0.000 0.341 167 Y C 1.047 176.884 175.900 -0.106 0.000 1.167 167 Y CA -0.494 57.441 58.100 -0.276 0.000 1.503 167 Y CB 0.175 38.447 38.460 -0.313 0.000 1.199 167 Y HN 0.817 nan 8.280 nan 0.000 0.525 168 A N 3.780 126.505 122.820 -0.158 0.000 1.917 168 A HA -0.195 4.125 4.320 0.000 0.000 0.219 168 A C 2.026 179.343 177.584 -0.446 0.000 1.182 168 A CA 2.142 54.061 52.037 -0.196 0.000 0.633 168 A CB -0.589 18.368 19.000 -0.072 0.000 0.819 168 A HN 0.657 nan 8.150 nan 0.000 0.448 169 S N -0.231 114.831 115.700 -1.063 0.000 2.583 169 S HA 0.224 4.694 4.470 0.000 0.000 0.239 169 S C 0.620 174.771 174.600 -0.747 0.000 0.966 169 S CA 0.211 57.941 58.200 -0.784 0.000 0.973 169 S CB -0.329 62.589 63.200 -0.470 0.000 0.794 169 S HN 0.585 nan 8.310 nan 0.000 0.463 170 S N 1.737 117.012 115.700 -0.709 0.000 2.563 170 S HA 0.065 4.535 4.470 0.000 0.000 0.284 170 S C 1.455 176.020 174.600 -0.058 0.000 1.331 170 S CA -0.178 57.934 58.200 -0.148 0.000 1.047 170 S CB 0.425 63.609 63.200 -0.027 0.000 0.859 170 S HN 0.234 nan 8.310 nan 0.000 0.514 171 K N 2.205 122.582 120.400 -0.039 0.000 2.360 171 K HA -0.058 4.262 4.320 0.000 0.000 0.201 171 K C -0.497 175.792 176.600 -0.518 0.000 1.046 171 K CA 1.155 57.267 56.287 -0.293 0.000 0.940 171 K CB -0.183 32.078 32.500 -0.398 0.000 0.748 171 K HN 0.673 nan 8.250 nan 0.000 0.465 172 Y N 0.073 120.461 120.300 0.146 0.000 2.425 172 Y HA 0.255 4.805 4.550 0.000 0.000 0.344 172 Y C -0.063 175.988 175.900 0.252 0.000 0.969 172 Y CA -1.212 57.015 58.100 0.212 0.000 1.052 172 Y CB 1.673 40.260 38.460 0.213 0.000 1.215 172 Y HN -0.116 nan 8.280 nan 0.000 0.451 173 E N 3.905 124.299 120.200 0.325 0.000 2.151 173 E HA 0.360 4.710 4.350 0.000 0.000 0.275 173 E C -1.106 175.550 176.600 0.094 0.000 0.936 173 E CA -0.701 55.798 56.400 0.165 0.000 0.777 173 E CB 0.856 30.615 29.700 0.099 0.000 1.108 173 E HN 0.514 nan 8.360 nan 0.000 0.401 174 I N 6.860 127.332 120.570 -0.164 0.000 2.363 174 I HA -0.004 4.166 4.170 0.000 0.000 0.292 174 I C 1.289 177.362 176.117 -0.072 0.000 1.075 174 I CA 0.259 61.454 61.300 -0.176 0.000 1.333 174 I CB 0.489 38.188 38.000 -0.501 0.000 1.415 174 I HN 0.784 nan 8.210 nan 0.000 0.502 175 L N 4.680 125.910 121.223 0.013 0.000 2.068 175 L HA -0.024 4.316 4.340 0.000 0.000 0.204 175 L C 0.859 177.720 176.870 -0.015 0.000 1.076 175 L CA 0.844 55.684 54.840 0.001 0.000 0.753 175 L CB -0.275 41.792 42.059 0.013 0.000 0.910 175 L HN 0.790 nan 8.230 nan 0.000 0.439 176 S N -1.427 114.269 115.700 -0.006 0.000 2.547 176 S HA 0.772 5.242 4.470 0.000 0.000 0.270 176 S C -1.036 173.554 174.600 -0.017 0.000 1.150 176 S CA -0.500 57.688 58.200 -0.019 0.000 0.850 176 S CB 2.353 65.546 63.200 -0.012 0.000 1.118 176 S HN 0.112 nan 8.310 nan 0.000 0.461 177 A N 1.424 124.223 122.820 -0.036 0.000 2.381 177 A HA 0.833 5.153 4.320 0.000 0.000 0.299 177 A C -0.430 177.127 177.584 -0.045 0.000 1.049 177 A CA -0.604 51.405 52.037 -0.046 0.000 0.715 177 A CB 1.775 20.733 19.000 -0.071 0.000 1.222 177 A HN 0.834 nan 8.150 nan 0.000 0.428 178 T N 2.059 116.583 114.554 -0.050 0.000 2.887 178 T HA 0.635 4.985 4.350 0.000 0.000 0.288 178 T C -0.973 173.694 174.700 -0.055 0.000 1.021 178 T CA -0.405 61.671 62.100 -0.039 0.000 1.000 178 T CB 1.317 70.168 68.868 -0.029 0.000 1.034 178 T HN 0.750 nan 8.240 nan 0.000 0.467 179 Q N 1.219 121.003 119.800 -0.027 0.000 2.337 179 Q HA 0.577 4.917 4.340 0.000 0.000 0.260 179 Q C -1.441 174.562 176.000 0.006 0.000 0.982 179 Q CA -0.995 54.800 55.803 -0.013 0.000 0.734 179 Q CB 1.035 29.796 28.738 0.040 0.000 1.272 179 Q HN 0.542 nan 8.270 nan 0.000 0.461 180 T N 0.617 115.170 114.554 -0.002 0.000 2.829 180 T HA 0.464 4.814 4.350 0.000 0.000 0.280 180 T C -0.247 174.453 174.700 -0.000 0.000 0.999 180 T CA -0.887 61.212 62.100 -0.002 0.000 0.983 180 T CB 2.014 70.875 68.868 -0.011 0.000 0.968 180 T HN 0.516 nan 8.240 nan 0.000 0.446 181 R N 2.163 122.662 120.500 -0.001 0.000 2.537 181 R HA 0.206 4.546 4.340 0.000 0.000 0.280 181 R C -0.412 175.873 176.300 -0.026 0.000 1.058 181 R CA -0.043 56.051 56.100 -0.009 0.000 1.057 181 R CB 0.355 30.647 30.300 -0.012 0.000 0.973 181 R HN 0.586 nan 8.270 nan 0.000 0.438 182 Q N 2.267 122.043 119.800 -0.041 0.000 2.389 182 Q HA 0.312 4.652 4.340 0.000 0.000 0.277 182 Q C -1.041 174.906 176.000 -0.089 0.000 1.082 182 Q CA -0.825 54.944 55.803 -0.057 0.000 0.810 182 Q CB 2.415 31.121 28.738 -0.053 0.000 1.374 182 Q HN 0.519 nan 8.270 nan 0.000 0.422 183 V N -0.547 119.302 119.914 -0.109 0.000 2.483 183 V HA 0.632 4.753 4.120 0.000 0.000 0.295 183 V C -0.612 175.353 176.094 -0.216 0.000 1.035 183 V CA -0.654 61.536 62.300 -0.183 0.000 0.896 183 V CB 1.963 33.656 31.823 -0.216 0.000 0.986 183 V HN 0.602 nan 8.190 nan 0.000 0.447 184 Q N 2.579 122.179 119.800 -0.333 0.000 2.337 184 Q HA 0.423 4.763 4.340 0.000 0.000 0.264 184 Q C -1.058 174.628 176.000 -0.525 0.000 1.007 184 Q CA -0.252 55.280 55.803 -0.451 0.000 0.727 184 Q CB 1.665 29.966 28.738 -0.728 0.000 1.256 184 Q HN 1.035 nan 8.270 nan 0.000 0.467 185 H N 1.308 120.239 119.070 -0.231 0.000 2.764 185 H HA 0.214 4.770 4.556 0.000 0.000 0.341 185 H C -0.491 174.784 175.328 -0.088 0.000 1.072 185 H CA 0.843 56.830 56.048 -0.102 0.000 1.444 185 H CB 0.474 30.223 29.762 -0.023 0.000 1.458 185 H HN 0.401 nan 8.280 nan 0.000 0.572 186 Y N -0.295 120.119 120.300 0.191 0.000 2.753 186 Y HA 0.212 4.762 4.550 0.000 0.000 0.324 186 Y C 1.517 177.457 175.900 0.066 0.000 1.147 186 Y CA -1.272 56.887 58.100 0.097 0.000 1.173 186 Y CB 1.188 39.667 38.460 0.031 0.000 1.361 186 Y HN 0.599 nan 8.280 nan 0.000 0.545 187 S N -0.256 115.571 115.700 0.211 0.000 2.325 187 S HA -0.136 4.334 4.470 0.000 0.000 0.214 187 S C 1.881 176.517 174.600 0.061 0.000 1.031 187 S CA 1.339 59.592 58.200 0.089 0.000 0.972 187 S CB -0.735 62.475 63.200 0.016 0.000 0.908 187 S HN 0.822 nan 8.310 nan 0.000 0.453 188 C N 1.062 120.372 119.300 0.017 0.000 2.485 188 C HA 0.339 4.799 4.460 0.000 0.000 0.283 188 C C 0.725 175.745 174.990 0.050 0.000 1.478 188 C CA -1.771 57.248 59.018 0.002 0.000 1.741 188 C CB -2.306 25.395 27.740 -0.065 0.000 1.675 188 C HN 0.445 nan 8.230 nan 0.000 0.573 189 C N 0.191 119.559 119.300 0.112 0.000 2.642 189 C HA 0.447 4.908 4.460 0.000 0.000 0.344 189 C C -1.484 173.629 174.990 0.205 0.000 1.110 189 C CA -0.560 58.567 59.018 0.181 0.000 1.298 189 C CB 1.633 29.542 27.740 0.281 0.000 1.827 189 C HN 0.181 nan 8.230 nan 0.000 0.467 190 P HA -0.042 nan 4.420 nan 0.000 0.214 190 P C 0.291 177.736 177.300 0.242 0.000 1.167 190 P CA 1.136 64.339 63.100 0.171 0.000 0.882 190 P CB -0.076 31.694 31.700 0.116 0.000 0.777 191 E N 2.213 122.560 120.200 0.244 0.000 2.442 191 E HA 0.031 4.381 4.350 0.000 0.000 0.262 191 E C -2.225 174.441 176.600 0.109 0.000 1.004 191 E CA -1.814 54.762 56.400 0.293 0.000 0.928 191 E CB -1.062 28.853 29.700 0.359 0.000 0.937 191 E HN 0.239 nan 8.360 nan 0.000 0.446 192 P HA 0.112 nan 4.420 nan 0.000 0.275 192 P C -1.085 175.999 177.300 -0.360 0.000 1.228 192 P CA -0.062 62.808 63.100 -0.384 0.000 0.786 192 P CB 0.236 31.438 31.700 -0.829 0.000 0.927 193 Y N 1.577 121.717 120.300 -0.268 0.000 2.420 193 Y HA 0.488 5.038 4.550 0.000 0.000 0.334 193 Y C 0.755 176.546 175.900 -0.181 0.000 1.094 193 Y CA -0.636 57.391 58.100 -0.122 0.000 1.126 193 Y CB 1.502 40.004 38.460 0.070 0.000 1.217 193 Y HN 0.256 nan 8.280 nan 0.000 0.462 194 I N 2.426 123.006 120.570 0.016 0.000 2.465 194 I HA 0.607 4.777 4.170 0.000 0.000 0.291 194 I C -1.355 174.767 176.117 0.009 0.000 1.014 194 I CA -0.309 60.964 61.300 -0.045 0.000 1.093 194 I CB 1.508 39.448 38.000 -0.100 0.000 1.267 194 I HN 0.700 nan 8.210 nan 0.000 0.431 195 D N 5.278 125.652 120.400 -0.043 0.000 2.531 195 D HA 0.631 5.271 4.640 0.000 0.000 0.244 195 D C -1.455 174.837 176.300 -0.015 0.000 1.090 195 D CA -0.776 53.189 54.000 -0.058 0.000 0.989 195 D CB 2.012 42.668 40.800 -0.239 0.000 1.433 195 D HN 0.323 nan 8.370 nan 0.000 0.492 196 V N 1.063 121.006 119.914 0.047 0.000 2.384 196 V HA 0.424 4.544 4.120 0.000 0.000 0.287 196 V C -0.546 175.593 176.094 0.074 0.000 1.020 196 V CA -0.846 61.504 62.300 0.082 0.000 0.850 196 V CB 0.963 32.882 31.823 0.160 0.000 0.987 196 V HN 0.614 nan 8.190 nan 0.000 0.436 197 N N 4.230 122.933 118.700 0.006 0.000 2.462 197 N HA 0.325 5.065 4.740 0.000 0.000 0.242 197 N C -0.861 174.609 175.510 -0.067 0.000 1.010 197 N CA -0.481 52.549 53.050 -0.034 0.000 0.939 197 N CB 1.203 39.667 38.487 -0.040 0.000 1.127 197 N HN 0.579 nan 8.380 nan 0.000 0.509 198 L N 5.513 126.659 121.223 -0.128 0.000 2.283 198 L HA 0.441 4.781 4.340 0.000 0.000 0.287 198 L C -1.175 175.595 176.870 -0.166 0.000 1.073 198 L CA -0.326 54.372 54.840 -0.237 0.000 0.822 198 L CB 0.461 42.225 42.059 -0.491 0.000 1.186 198 L HN 0.251 nan 8.230 nan 0.000 0.436 199 V N 6.462 126.314 119.914 -0.102 0.000 2.370 199 V HA 0.496 4.616 4.120 0.000 0.000 0.283 199 V C -0.217 175.864 176.094 -0.020 0.000 1.023 199 V CA -0.539 61.737 62.300 -0.039 0.000 0.857 199 V CB 1.717 33.531 31.823 -0.016 0.000 0.985 199 V HN 0.637 nan 8.190 nan 0.000 0.443 200 V N 2.718 122.658 119.914 0.043 0.000 2.495 200 V HA 0.691 4.811 4.120 0.000 0.000 0.298 200 V C -0.511 175.720 176.094 0.227 0.000 1.031 200 V CA -0.907 61.463 62.300 0.116 0.000 0.871 200 V CB 1.598 33.489 31.823 0.114 0.000 0.988 200 V HN 0.826 nan 8.190 nan 0.000 0.432 201 K N 4.932 125.432 120.400 0.166 0.000 2.307 201 K HA 0.713 5.034 4.320 0.000 0.000 0.263 201 K C -1.301 175.407 176.600 0.180 0.000 0.973 201 K CA -0.556 55.790 56.287 0.098 0.000 0.846 201 K CB 1.280 33.791 32.500 0.019 0.000 1.100 201 K HN 0.849 nan 8.250 nan 0.000 0.438 202 F N 1.418 121.373 119.950 0.008 0.000 2.692 202 F HA 0.652 5.179 4.527 0.000 0.000 0.320 202 F C -1.056 174.786 175.800 0.071 0.000 1.123 202 F CA -1.210 56.808 58.000 0.030 0.000 0.961 202 F CB 1.010 40.038 39.000 0.047 0.000 1.383 202 F HN 0.537 nan 8.300 nan 0.000 0.483 203 R N -0.159 120.499 120.500 0.263 0.000 2.766 203 R HA 0.497 4.837 4.340 0.000 0.000 0.270 203 R C -1.412 175.101 176.300 0.355 0.000 1.035 203 R CA -1.001 55.216 56.100 0.195 0.000 0.911 203 R CB 1.457 31.796 30.300 0.065 0.000 1.243 203 R HN 0.793 nan 8.270 nan 0.000 0.460 204 E N 0.840 121.186 120.200 0.243 0.000 2.438 204 E HA 0.033 4.383 4.350 0.000 0.000 0.261 204 E C -0.298 176.312 176.600 0.016 0.000 1.103 204 E CA 0.089 56.526 56.400 0.061 0.000 0.959 204 E CB 0.815 30.523 29.700 0.013 0.000 0.958 204 E HN 0.260 nan 8.360 nan 0.000 0.447 205 R N 0.000 120.463 120.500 -0.062 0.000 2.786 205 R HA 0.000 4.340 4.340 0.000 0.000 0.208 205 R CA 0.000 56.080 56.100 -0.033 0.000 0.921 205 R CB 0.000 30.269 30.300 -0.051 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535